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CHEMDIV-ZINC06471357

 MMsINC code: MMs00998723
Type: Neutral
Formula: C19H14ClN5OS
SMILES:   Clc1cc(ccc1)C(=O)n1nc(nc1NCc1sccc1)-c1cccnc1
InChI:   InChI=1/C19H14ClN5OS/c20-15-6-1-4-13(10-15)18(26)25-19(22-12-16-7-3-9-27-16)23-17(24-25)14-5-2-8-21-11-14/h1-11H,12H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.874 g/mol  logS: -6.16718  SlogP: 4.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236067  Sterimol/B1: 3.35528  Sterimol/B2: 3.85538  Sterimol/B3: 5.67463
  Sterimol/B4: 10.0231  Sterimol/L: 16.1315 
 
 Surface and Volume Properties
  Accessible surface: 651.362  Positive charged surface: 329.193  Negative charged surface: 322.169  Volume: 347.25
  Hydrophobic surface: 556.356  Hydrophilic surface: 95.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.